methyl 3-(2-methoxyphenyl)-2-methylbutanoate

C13H18O3 — CID 121339404

IUPACmethyl 3-(2-methoxyphenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)c1ccccc1OC
InChIInChI=1S/C13H18O3/c1-9(10(2)13(14)16-4)11-7-5-6-8-12(11)15-3/h5-10H,1-4H3
InChIKeyCOFZQSAKDKTCMR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-(2-methoxyphenyl)-2-methylbutanoate

methyl 3-(2-methoxyphenyl)-2-methylbutanoate (PubChem CID 121339404) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3-(2-methoxyphenyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyphenyl)-2-methylbutanoate
PubChem CID121339404
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3-(2-methoxyphenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)c1ccccc1OC
InChIInChI=1S/C13H18O3/c1-9(10(2)13(14)16-4)11-7-5-6-8-12(11)15-3/h5-10H,1-4H3
InChIKeyCOFZQSAKDKTCMR-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2-methoxyphenyl)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanoate
CID 81396743
methyl 2-aminooxy-2-(2-methoxyphenyl)acetate
CID 105464749
methyl (2S,3R)-2-amino-3-hydroxy-3-(2-methoxyphenyl)propanoate
CID 11780290
methyl 2-(2-methoxyphenyl)-4-methylpentanoate
CID 112508329
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 3-hydroxy-2-(2-methoxyphenyl)propanoate
CID 117244498
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
2-chloro-2-(2-methoxyphenyl)-N-propan-2-ylacetamide
CID 62224229
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 81387841
methyl 3-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 81387774

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyphenyl)-2-methylbutanoate?
The IUPAC name of methyl 3-(2-methoxyphenyl)-2-methylbutanoate (CID 121339404) is methyl 3-(2-methoxyphenyl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(2-methoxyphenyl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(2-methoxyphenyl)-2-methylbutanoate is COC(=O)C(C)C(C)c1ccccc1OC.
What is the InChIKey of methyl 3-(2-methoxyphenyl)-2-methylbutanoate?
The InChIKey is COFZQSAKDKTCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(10(2)13(14)16-4)11-7-5-6-8-12(11)15-3/h5-10H,1-4H3.
What are the key properties of methyl 3-(2-methoxyphenyl)-2-methylbutanoate?
methyl 3-(2-methoxyphenyl)-2-methylbutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyphenyl)-2-methylbutanoate is sourced from PubChem (CID 121339404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).